1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene

C170H214BrF6N13S2 — CID 159385015

About 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene

1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene (PubChem CID 159385015) has the molecular formula C170H214BrF6N13S2 and a molecular weight of 2697.70 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene
• PubChem CID: 159385015
• Molecular Formula: C170H214BrF6N13S2
• Molecular Weight: 2697.70 g/mol
• Exact Mass: 2694.57
• IUPAC Name: 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene
• SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCCCC1.CCC(C)CC.CCCCC(CC)CC.CCc1cccnc1.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc2cccnc2c2ncccc12.Cc1ccc(-c2cccs2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2ncccc2c1.Cc1cccc(Br)c1.Cc1cccc2ncccc12.Cc1ccccn1.Cc1cccs1.Cc1ccnc2ccccc12.Cc1ccncc1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1
• InChI: InChI=1S/C14H22.C13H10N2.C13H20.C11H10S.C11H16.3C10H9N.C9H6F6.C9H20.C7H7Br.C7H9N.C7H14.3C6H7N.C6H14.2C5H6N2.C5H6S/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-9(2)12-7-6-8-13(10(3)4)11(12)5;1-9-4-6-10(7-5-9)11-3-2-8-12-11;1-9-5-7-10(8-6-9)11(2,3)4;1-8-4-2-6-10-9(8)5-3-7-11-10;1-8-4-5-10-9(7-8)3-2-6-11-10;1-8-6-7-11-10-5-3-2-4-9(8)10;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-4-7-8-9(5-2)6-3;1-6-3-2-4-7(8)5-6;1-2-7-4-3-5-8-6-7;1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6;1-4-6(3)5-2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-5/h7-10H,1-6H3;2-8H,1H3;6-10H,1-5H3;2-8H,1H3;5-8H,1-4H3;3*2-7H,1H3;2-4H,1H3;9H,4-8H2,1-3H3;2-5H,1H3;3-6H,2H2,1H3;7H,2-6H2,1H3;3*2-5H,1H3;6H,4-5H2,1-3H3;2*2-4H,1H3;2-4H,1H3
• InChIKey: LLJQGBOUVXTAKQ-UHFFFAOYSA-N
• XLogP: 51.13
• TPSA: 167.57 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2697.70
LogP ≤ 5	51.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene?

The IUPAC name of 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene (CID 159385015) is 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene.

What is the SMILES notation for 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene?

The canonical SMILES for 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene is CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCCCC1.CCC(C)CC.CCCCC(CC)CC.CCc1cccnc1.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc2cccnc2c2ncccc12.Cc1ccc(-c2cccs2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2ncccc2c1.Cc1cccc(Br)c1.Cc1cccc2ncccc12.Cc1ccccn1.Cc1cccs1.Cc1ccnc2ccccc12.Cc1ccncc1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1.

What is the InChIKey of 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene?

The InChIKey is LLJQGBOUVXTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C13H10N2.C13H20.C11H10S.C11H16.3C10H9N.C9H6F6.C9H20.C7H7Br.C7H9N.C7H14.3C6H7N.C6H14.2C5H6N2.C5H6S/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-9(2)12-7-6-8-13(10(3)4)11(12)5;1-9-4-6-10(7-5-9)11-3-2-8-12-11;1-9-5-7-10(8-6-9)11(2,3)4;1-8-4-2-6-10-9(8)5-3-7-11-10;1-8-4-5-10-9(7-8)3-2-6-11-10;1-8-6-7-11-10-5-3-2-4-9(8)10;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-4-7-8-9(5-2)6-3;1-6-3-2-4-7(8)5-6;1-2-7-4-3-5-8-6-7;1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-7-6;1-4-6(3)5-2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-5/h7-10H,1-6H3;2-8H,1H3;6-10H,1-5H3;2-8H,1H3;5-8H,1-4H3;3*2-7H,1H3;2-4H,1H3;9H,4-8H2,1-3H3;2-5H,1H3;3-6H,2H2,1H3;7H,2-6H2,1H3;3*2-5H,1H3;6H,4-5H2,1-3H3;2*2-4H,1H3;2-4H,1H3.

What are the key properties of 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene?

1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene has a molecular weight of 2697.70 g/mol, XLogP of 51.13, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butylbenzene;3-ethylheptane;3-ethylpyridine;1-methyl-3,5-bis(trifluoromethyl)benzene;methylcyclohexane;2-methyl-1,3-di(propan-2-yl)benzene;3-methylpentane;5-methyl-1,10-phenanthroline;2-(4-methylphenyl)thiophene;2-methylpyridine;bis(4-methylpyridine);4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;5-methylquinoline;6-methylquinoline;2-methylthiophene is sourced from PubChem (CID 159385015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).